LENNARD-JONES MIXTURES IN A CYLINDRICAL PORE. A COMPARISON OF SIMULATION AND DENSITY FUNCTIONAL THEORY

被引：58

作者：

Heffelfinger, Grant S. ^{[2
]}

Tan, Ziming ^{[2
]}

Gubbins, Keith E. ^{[2
]}

Marconi, Umberto Marini Bettolo ^{[1
,2
]}

Van Swol, Frank ^{[2
]}

机构：

[1] Univ Roma Tor Vergata, Dipartimento Fis, I-00173 Rome, Italy

[2] Cornell Univ, Sch Chem Engn, Ithaca, NY 14853 USA

来源：

MOLECULAR SIMULATION | 1989年 / 2卷 / 4-6期

基金：

美国国家科学基金会;

关键词：

Lennard-Jones mixture; cylindrical pores; molecular dynamics; mean field theory;

D O I：

10.1080/08927028908034612

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We report simulation results for binary Lennard-Jones mixtures in narrow cylindrical pores. The parameters are chosen to model an Ar-Kr mixture in a carbon dioxide pore. We focus on capillary condensation and locate this transition directly via a molecular dynamics simulation of two-phase coexistence. The chemical potentials in the pore are obtained via the particle insertion method. The latter results are used in a subsequent grand canonical Monte Carlo simulation in order to determine the bulk pressure, density and composition. We report density profiles and phase diagrams and compare the results with the local version of mean field density functional theory predictions for the same model. The simulation results for a mixture in which we neglect the size difference between Ar and Kr are compared with the non-local theory.

引用

页码：393 / 411

页数：19

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